N-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide

C22H22BrCl2N5O2S — CID 126362960

IUPACN-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22BrCl2N5O2S/c1-4-30-20(13(3)26-21(32)14-5-7-16(24)17(25)10-14)28-29-22(30)33-11-19(31)27-18-8-6-15(23)9-12(18)2/h5-10,13H,4,11H2,1-3H3,(H,26,32)(H,27,31)/t13-/m1/s1
InChIKeyJVWHNKWSIPCCSY-CYBMUJFWSA-N
MW571.33 g/mol
LogP5.90
Rot. Bonds8

About N-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide

N-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide (PubChem CID 126362960) has the molecular formula C22H22BrCl2N5O2S and a molecular weight of 571.33 g/mol. Its IUPAC name is N-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
PubChem CID126362960
Molecular FormulaC22H22BrCl2N5O2S
Molecular Weight571.33 g/mol
Exact Mass569.01
IUPAC NameN-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
SMILESCCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H22BrCl2N5O2S/c1-4-30-20(13(3)26-21(32)14-5-7-16(24)17(25)10-14)28-29-22(30)33-11-19(31)27-18-8-6-15(23)9-12(18)2/h5-10,13H,4,11H2,1-3H3,(H,26,32)(H,27,31)/t13-/m1/s1
InChIKeyJVWHNKWSIPCCSY-CYBMUJFWSA-N
XLogP5.90
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.33
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3,4-dichloro-N-[(1R)-1-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361643
3,4-dichloro-N-[(1S)-1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368450
N-[(1S)-1-[5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide
CID 2215182
N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
CID 126361226
3,4-dichloro-N-[(1R)-1-[5-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126356356
N-[(1R)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126132037
N-[1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-3-chlorobenzamide
CID 21379352
N-[(1S)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126358412
N-[(1S)-1-[5-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
CID 126357487
3,4-dichloro-N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126368749
2,4-dichloro-N-[(1S)-1-[5-[2-(4-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126350865
N-[(1S)-1-[5-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3,4-dichlorobenzamide
CID 126361350

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide?
The IUPAC name of N-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide (CID 126362960) is N-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide.
What is the SMILES notation for N-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide?
The canonical SMILES for N-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide is CCn1c(SCC(=O)Nc2ccc(Br)cc2C)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide?
The InChIKey is JVWHNKWSIPCCSY-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H22BrCl2N5O2S/c1-4-30-20(13(3)26-21(32)14-5-7-16(24)17(25)10-14)28-29-22(30)33-11-19(31)27-18-8-6-15(23)9-12(18)2/h5-10,13H,4,11H2,1-3H3,(H,26,32)(H,27,31)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide?
N-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide has a molecular weight of 571.33 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[5-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3,4-dichlorobenzamide is sourced from PubChem (CID 126362960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).